feature: IMDReader Integration

.github/actions/setup-deps/action.yaml

@@ -64,6 +64,8 @@ inputs:
     default: 'h5py>=2.10'
   hole2:
     default: 'hole2'
+  imdclient:
+    default: 'imdclient>=0.2.2'
   joblib:
     default: 'joblib>=0.12'
   netcdf4:
@@ -138,6 +140,7 @@ runs:
           ${{ inputs.gsd }}
           ${{ inputs.h5py }}
           ${{ inputs.hole2 }}
+          ${{ inputs.imdclient }}
           ${{ inputs.joblib }}
           ${{ inputs.netcdf4 }}
           ${{ inputs.networkx }}

azure-pipelines.yml

@@ -113,6 +113,8 @@ jobs:
       pytng>=0.2.3
       rdkit>=2024.03.4
       tidynamics>=1.0.0
+      imdclient>=0.2.2
+
     # remove from azure to avoid test hanging #4707
     # "gsd>3.0.0"
     displayName: 'Install additional dependencies for 64-bit tests'

maintainer/conda/environment.yml

@@ -30,6 +30,7 @@ dependencies:
   - sphinxcontrib-bibtex
   - mdaencore
   - waterdynamics
+  - imdclient>=0.2.2
   - pip:
       - mdahole2
       - pathsimanalysis

package/AUTHORS

@@ -260,6 +260,7 @@ Chronological list of authors
   - Gareth Elliott
   - Marc Schuh
   - Sirsha Ganguly
+  - Amruthesh Thirumalaiswamy
 
 External code
 -------------

package/CHANGELOG

@@ -16,7 +16,7 @@ The rules for this file:
 -------------------------------------------------------------------------------
 ??/??/?? IAlibay, orbeckst, BHM-Bob, TRY-ER, Abdulrahman-PROG, pbuslaev,
          yuxuanzhuang, yuyuan871111, tanishy7777, tulga-rdn, Gareth-elliott,
-         hmacdope, tylerjereddy, cbouy, talagayev, DrDomenicoMarson
+         hmacdope, tylerjereddy, cbouy, talagayev, DrDomenicoMarson, amruthesht
 
 
  * 2.10.0
@@ -42,6 +42,11 @@ Fixes
    directly passing them. (Issue #3520, PR #5006)
 
 Enhancements
+ * Added support for reading and processing streamed data in `coordinates.base`
+   with new `StreamFrameIteratorSliced` and `StreamReaderBase` (Issue #4827, PR #4923)
+ * New coordinate reader: Added `IMDReader` for reading real-time streamed
+   molecular dynamics simulation data using the IMDv3 protocol - requires
+   `imdclient` package (Issue #4827, PR #4923)
  * Added capability to calculate MSD from frames with irregular (non-linear)
    time spacing in analysis.msd.EinsteinMSD with keyword argument
    `non_linear=True` (Issue #5028, PR #5066)
@@ -70,7 +75,7 @@ Enhancements
    so that it gets passed through from the calling functions and classes
    (PR #5038)
  * Moved distopia checking function to common import location in
-   MDAnalysisTest.util (PR #5038)
+   MDAnalysisTest.util (PR #5038)  
  * Enables parallelization for `analysis.polymer.PersistenceLength` (Issue #4671, PR #5074)